3-[1-(2-methylpropyl)indol-6-yl]propanoic acid

C15H19NO2 — CID 115106738

IUPAC3-[1-(2-methylpropyl)indol-6-yl]propanoic acid
SMILESCC(C)Cn1ccc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C15H19NO2/c1-11(2)10-16-8-7-13-5-3-12(9-14(13)16)4-6-15(17)18/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,17,18)
InChIKeyASWSDLUATKXHCA-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.31
Rot. Bonds5

About 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid

3-[1-(2-methylpropyl)indol-6-yl]propanoic acid (PubChem CID 115106738) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)indol-6-yl]propanoic acid
PubChem CID115106738
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[1-(2-methylpropyl)indol-6-yl]propanoic acid
SMILESCC(C)Cn1ccc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C15H19NO2/c1-11(2)10-16-8-7-13-5-3-12(9-14(13)16)4-6-15(17)18/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,17,18)
InChIKeyASWSDLUATKXHCA-UHFFFAOYSA-N
XLogP3.31
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-methylpropyl)indol-6-yl]methanol
CID 102913005
3-(1-benzylindol-6-yl)propanoic acid
CID 54376010
2-[1-(2-methylpropyl)indol-5-yl]acetic acid
CID 115106854
1-(2-methylpropyl)-6-phenylindole
CID 166911432
5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
CID 171845746
3-(1-cyclohexylindol-6-yl)propanoic acid
CID 117118637
3-(1-hexylindol-5-yl)propanoic acid
CID 20770765
1-[1-(2-methylpropyl)indol-6-yl]ethanamine
CID 115106658
3-[1-(1-ethylpiperidin-4-yl)indol-6-yl]propanoic acid
CID 174406031
1-[6-[(2-methylpropylamino)methyl]indol-1-yl]propan-2-ol
CID 102917013
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
1-(2-methylpentyl)indole-6-carboxylic acid
CID 55229260

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid (CID 115106738) is 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid is CC(C)Cn1ccc2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid?
The InChIKey is ASWSDLUATKXHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)10-16-8-7-13-5-3-12(9-14(13)16)4-6-15(17)18/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid?
3-[1-(2-methylpropyl)indol-6-yl]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)indol-6-yl]propanoic acid is sourced from PubChem (CID 115106738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).